N-(cyclopropylmethyl)-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 759247
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N(CC1CC1)CC1OCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)N(CC1CCCO1)CC1CC1
• InChI: InChI=1S/C22H27N5O2/c1-15-23-19-6-2-3-7-21(19)27(15)13-17-11-20(25-24-17)22(28)26(12-16-8-9-16)14-18-5-4-10-29-18/h2-3,6-7,11,16,18H,4-5,8-10,12-14H2,1H3,(H,24,25)
• InChIKey: DUUHUBDADUIWSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(cyclopropylmethyl)-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.485478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7847482
• LogD (pH = 7.4): 2.4129193
• Log P: 2.437912
• 摩尔折射率: 111.1799 cm^3
• 极化性: 43.216995 Å^3
• 极化表面积: 76.04 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: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.86
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7