1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 647160
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(C(=O)N2CCN(c3cc(ncc3)C)CCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C19H27N5O/c1-4-8-24-14-18(16(3)21-24)19(25)23-10-5-9-22(11-12-23)17-6-7-20-15(2)13-17/h6-7,13-14H,4-5,8-12H2,1-3H3
• InChIKey: OGICVHZWQGMASK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(3-methyl-1-propylpyrazole-4-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

Provided by Chembridge

• Log P: 1.45
• LOG S: -2.93
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 111.5459 cm^3
• 极化性: 37.25817 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.026374357
• LogD (pH = 7.4): 0.16870542
• Log P: 1.4216961