3-cyclopropyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 748394
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H23N5O/c28-22(20-12-19(25-26-20)16-7-8-16)24-13-17-6-3-10-23-21(17)27-11-9-15-4-1-2-5-18(15)14-27/h1-6,10,12,16H,7-9,11,13-14H2,(H,24,28)(H,25,26)
• InChIKey: NXECHPMWTOZZDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.711904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.494301
• LogD (pH = 7.4): 3.132778
• Log P: 3.1565773
• 摩尔折射率: 110.7087 cm^3
• 极化性: 40.672718 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.77
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5