N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase编号: 529452
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)C1NC(=O)NC(=O)CC1
• Canonical SMILES: O=C(C1CCC(=O)NC(=O)N1)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C16H23N5O3/c1-10-7-11(2)21(20-10)9-16(5-6-16)8-17-14(23)12-3-4-13(22)19-15(24)18-12/h7,12H,3-6,8-9H2,1-2H3,(H,17,23)(H2,18,19,22,24)
• InChIKey: QFADRNVUAJPQNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2,7-dioxo-1,3-diazepane-4-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2,7-dioxo-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.483024
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6924757
• LogD (pH = 7.4): -0.6895257
• Log P: -0.68945205
• 摩尔折射率: 97.6054 cm^3
• 极化性: 33.177288 Å^3
• 极化表面积: 105.12 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: 3
• Log P: -0.31
• LOG S: -2.68
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 5