1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 634813
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N1CCCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C20H29N5O/c1-16(2)13-18-14-19(23(3)22-18)20(26)25-10-6-9-24(11-12-25)15-17-7-4-5-8-21-17/h4-5,7-8,14,16H,6,9-13,15H2,1-3H3
• InChIKey: KSFYHCFLYUYMAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• 别名: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(2-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.68547493
• LogD (pH = 7.4): 1.6320076
• Log P: 1.6779451
• 摩尔折射率: 114.9277 cm^3
• 极化性: 39.56241 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 0.34
• LOG S: -2.09
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5