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

• ChemBase编号: 555544
• 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(c2cc(ncc2)C)CCC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N1CCCN(CC1)c1ccnc(c1)C)C
• InChI: InChI=1S/C20H29N5O/c1-15(2)12-17-14-19(23(4)22-17)20(26)25-9-5-8-24(10-11-25)18-6-7-21-16(3)13-18/h6-7,13-15H,5,8-12H2,1-4H3
• InChIKey: ZTBFNVURVZDMTO-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-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44646934
• LogD (pH = 7.4): 0.6415004
• Log P: 1.8944905
• 摩尔折射率: 115.9273 cm^3
• 极化性: 39.099277 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.8
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4