N-(1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 353320
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(n(ncc1)C1CCN(Cc2c(ccc(c2)Cl)O)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C19H23ClN4O2/c20-15-3-4-17(25)14(11-15)12-23-9-6-16(7-10-23)24-18(5-8-21-24)22-19(26)13-1-2-13/h3-5,8,11,13,16,25H,1-2,6-7,9-10,12H2,(H,22,26)
• InChIKey: YCBINTNOEGBYFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.678086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18434449
• LogD (pH = 7.4): 1.4484364
• Log P: 1.7091041
• 摩尔折射率: 113.3263 cm^3
• 极化性: 38.81722 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 2
• Log P: 2.17
• LOG S: -5.09
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5