5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(cyclopropylmethyl)-N-propyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 651157
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)CC1CC1
• InChI: InChI=1S/C19H23N5O/c1-2-9-23(11-14-7-8-14)19(25)17-10-15(21-22-17)12-24-13-20-16-5-3-4-6-18(16)24/h3-6,10,13-14H,2,7-9,11-12H2,1H3,(H,21,22)
• InChIKey: QYEGJHQLGVIRRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(cyclopropylmethyl)-N-propyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-(cyclopropylmethyl)-N-propyl-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-(cyclopropylmethyl)-N-propyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.502067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4904723
• LogD (pH = 7.4): 2.7665462
• Log P: 2.7755888
• 摩尔折射率: 97.7571 cm^3
• 极化性: 37.810112 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.79
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7