N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 666546
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H29N5O/c1-14-11-15(2)25(24-14)13-20(9-10-20)12-21-19(26)8-7-18-16-5-3-4-6-17(16)22-23-18/h11H,3-10,12-13H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: RATBSWGWZWTDFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.245491
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9919479
• LogD (pH = 7.4): 1.9951248
• Log P: 1.9951655
• 摩尔折射率: 114.0189 cm^3
• 极化性: 38.757473 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.4
• LOG S: -3.84
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7