N-(1-cyclopentyl-1H-pyrazol-5-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 710629
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(NC(=O)N2CCN(Cc3ccncc3)CCC2)n(ncc1)C1CCCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)Nc1ccnn1C1CCCC1
• InChI: InChI=1S/C20H28N6O/c27-20(23-19-8-11-22-26(19)18-4-1-2-5-18)25-13-3-12-24(14-15-25)16-17-6-9-21-10-7-17/h6-11,18H,1-5,12-16H2,(H,23,27)
• InChIKey: YQDVLELNBJYCOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(2-cyclopentylpyrazol-3-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• 别名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.211683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39656475
• LogD (pH = 7.4): 1.248091
• Log P: 1.6104957
• 摩尔折射率: 117.3322 cm^3
• 极化性: 40.251926 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.69
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4