{[4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 481560
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN(CCc2ncccc2)C)cc(n[nH]1)C1CC1
• Canonical SMILES: CN(Cc1ccc2c(c1)CN(CCO2)C(=O)c1[nH]nc(c1)C1CC1)CCc1ccccn1
• InChI: InChI=1S/C25H29N5O2/c1-29(11-9-21-4-2-3-10-26-21)16-18-5-8-24-20(14-18)17-30(12-13-32-24)25(31)23-15-22(27-28-23)19-6-7-19/h2-5,8,10,14-15,19H,6-7,9,11-13,16-17H2,1H3,(H,27,28)
• InChIKey: KPWRIKUFFKHVTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[4-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine
• 别名: ({4-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)methyl[2-(2-pyridinyl)ethyl]amine

理论计算性质

JChem

• Acid pKa: 9.738503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.54928344
• LogD (pH = 7.4): 1.1172314
• Log P: 2.2616308
• 摩尔折射率: 124.7678 cm^3
• 极化性: 47.261627 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.97
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7