N-cyclopropyl-4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine-2-carboxamide

• ChemBase编号: 717270
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C1(C(=O)NC2CC2)NCCN(C1)Cc1c(Cn2nccc2)cccc1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1ccccc1Cn1cccn1)NC1CC1
• InChI: InChI=1S/C19H25N5O/c25-19(22-17-6-7-17)18-14-23(11-9-20-18)12-15-4-1-2-5-16(15)13-24-10-3-8-21-24/h1-5,8,10,17-18,20H,6-7,9,11-14H2,(H,22,25)
• InChIKey: VULVBVGURJCGBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-[2-(1H-pyrazol-1-ylmethyl)benzyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.308311
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7345737
• LogD (pH = 7.4): 0.0073191454
• Log P: 1.103285
• 摩尔折射率: 108.6321 cm^3
• 极化性: 37.8641 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.06
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6