1-(cyclopropylmethyl)-2-(propan-2-yl)-4-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-1,4-diazepane

• ChemBase编号: 762806
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)cc(n[nH]1)c1ccncc1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1[nH]nc(c1)c1ccncc1)C
• InChI: InChI=1S/C21H29N5O/c1-15(2)20-14-26(11-3-10-25(20)13-16-4-5-16)21(27)19-12-18(23-24-19)17-6-8-22-9-7-17/h6-9,12,15-16,20H,3-5,10-11,13-14H2,1-2H3,(H,23,24)
• InChIKey: GHZNIXUBAZTWAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-2-(propan-2-yl)-4-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-[(3-pyridin-4-yl-1H-pyrazol-5-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 8.909405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0497864
• LogD (pH = 7.4): 0.34277758
• Log P: 1.5612248
• 摩尔折射率: 107.3739 cm^3
• 极化性: 42.205097 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.09
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5