3-methyl-N-propyl-4-[({[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}carbamoyl)amino]benzamide

• ChemBase编号: 597710
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)Nc1c(cc(C(=O)NCCC)cc1)C
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)C)NC(=O)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C20H27N5O2/c1-3-9-21-18(26)16-5-6-17(15(2)12-16)24-19(27)22-13-20(7-8-20)14-25-11-4-10-23-25/h4-6,10-12H,3,7-9,13-14H2,1-2H3,(H,21,26)(H2,22,24,27)
• InChIKey: YWNIRAONHVMAAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-propyl-4-[({[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}carbamoyl)amino]benzamide
• IUPAC传统名: 3-methyl-N-propyl-4-[({[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}carbamoyl)amino]benzamide
• 别名: 3-methyl-N-propyl-4-{[({[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}amino)carbonyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 13.0996
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.36551
• LogD (pH = 7.4): 2.3656423
• Log P: 2.3656447
• 摩尔折射率: 117.5982 cm^3
• 极化性: 39.514343 Å^3
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.32
• LOG S: -3.88
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 8