N-cyclopropyl-4-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazine-2-carboxamide

• ChemBase编号: 736823
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CC(C(=O)NC2CC2)NCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCNC(C1)C(=O)NC1CC1)n1cccn1
• InChI: InChI=1S/C19H25N5O2/c1-26-16-5-6-18(24-9-2-7-21-24)14(11-16)12-23-10-8-20-17(13-23)19(25)22-15-3-4-15/h2,5-7,9,11,15,17,20H,3-4,8,10,12-13H2,1H3,(H,22,25)
• InChIKey: VEPXQWHHVKBCII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.913615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7893989
• LogD (pH = 7.4): -0.031445112
• Log P: 0.8790991
• 摩尔折射率: 99.941 cm^3
• 极化性: 39.29426 Å^3
• 极化表面积: 71.42 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: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.25
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6