N-(3,4-dimethylphenyl)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-amine

• ChemBase编号: 534854
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H29N5O/c1-14-6-7-16(11-15(14)2)22-17-5-4-9-26(12-17)21(27)20-18-13-25(3)10-8-19(18)23-24-20/h6-7,11,17,22H,4-5,8-10,12-13H2,1-3H3,(H,23,24)
• InChIKey: KXHUHMGBBPBGBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 9.900066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6759748
• LogD (pH = 7.4): 2.2310145
• Log P: 2.4007638
• 摩尔折射率: 111.6618 cm^3
• 极化性: 40.8012 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.55
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3