N-{1-[1-(3-chlorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase编号: 369309
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(Cl)ccc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H21ClN4O2/c20-15-3-1-2-14(12-15)19(26)23-10-7-16(8-11-23)24-17(6-9-21-24)22-18(25)13-4-5-13/h1-3,6,9,12-13,16H,4-5,7-8,10-11H2,(H,22,25)
• InChIKey: XJPOPCDLUSPPKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-chlorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC传统名: N-{2-[1-(3-chlorobenzoyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• 别名: N-{1-[1-(3-chlorobenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2197487
• LogD (pH = 7.4): 2.2198217
• Log P: 2.2198231
• 摩尔折射率: 111.6745 cm^3
• 极化性: 37.787003 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -6.39
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4