N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-4-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 488561
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)c1ccc(cc1)C1CNCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CNCC1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C19H24N4O/c24-18(16-4-2-15(3-5-16)17-6-10-20-12-17)21-13-19(7-8-19)14-23-11-1-9-22-23/h1-5,9,11,17,20H,6-8,10,12-14H2,(H,21,24)
• InChIKey: HOYLEBZOXZDIOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-4-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}-4-(pyrrolidin-3-yl)benzamide
• 别名: N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-4-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.126632
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6557099
• LogD (pH = 7.4): -1.4709435
• Log P: 1.583502
• 摩尔折射率: 105.591 cm^3
• 极化性: 36.1245 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.36
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6