N-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 433962
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1(nccc1)Cc1cc(C(=O)NCC2(CCNC2)O)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCC1(O)CNCC1
• InChI: InChI=1S/C16H20N4O2/c21-15(18-12-16(22)5-7-17-11-16)14-4-1-3-13(9-14)10-20-8-2-6-19-20/h1-4,6,8-9,17,22H,5,7,10-12H2,(H,18,21)
• InChIKey: CFOXLNABRANULU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.950537
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.2160943
• LogD (pH = 7.4): -2.809021
• Log P: 0.017360503
• 摩尔折射率: 95.022 cm^3
• 极化性: 31.95375 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 3
• Log P: -0.59
• LOG S: -2.2
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5