4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}carbamoyl)amino]-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 697110
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: n1[nH]c2c(c1CNC(=O)Nc1ccc(C(=O)NCC3OCCC3)cc1)CCC2
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCC1CCCO1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H25N5O3/c26-19(21-11-15-3-2-10-28-15)13-6-8-14(9-7-13)23-20(27)22-12-18-16-4-1-5-17(16)24-25-18/h6-9,15H,1-5,10-12H2,(H,21,26)(H,24,25)(H2,22,23,27)
• InChIKey: DSAFSJXHXHIQII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}carbamoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}carbamoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-({[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]carbonyl}amino)-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.942535
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.4757878
• LogD (pH = 7.4): 1.4758977
• Log P: 1.4759003
• 摩尔折射率: 107.4147 cm^3
• 极化性: 39.427773 Å^3
• 极化表面积: 108.14 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: 4
• Log P: 1.19
• LOG S: -3.01
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 6