2-chloro-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}-5-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 845273
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(C(=O)NCC2(CC2)CN2CCOCC2)cc(n2nccc2)ccc1Cl
• Canonical SMILES: O=C(c1cc(ccc1Cl)n1cccn1)NCC1(CC1)CN1CCOCC1
• InChI: InChI=1S/C19H23ClN4O2/c20-17-3-2-15(24-7-1-6-22-24)12-16(17)18(25)21-13-19(4-5-19)14-23-8-10-26-11-9-23/h1-3,6-7,12H,4-5,8-11,13-14H2,(H,21,25)
• InChIKey: ALCJWJRDLSMYIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}-5-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: 2-chloro-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}-5-(pyrazol-1-yl)benzamide
• 别名: 2-chloro-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}-5-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.712038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6424167
• LogD (pH = 7.4): 1.9731798
• Log P: 2.1054785
• 摩尔折射率: 102.1157 cm^3
• 极化性: 39.457333 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.05
• LOG S: -2.83
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6