N,N-dimethyl-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}azepan-4-amine

• ChemBase编号: 503605
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C16H27N5O/c1-19(2)12-5-4-8-21(10-6-12)16(22)15-13-11-20(3)9-7-14(13)17-18-15/h12H,4-11H2,1-3H3,(H,17,18)
• InChIKey: PZBRAGHENZBSMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.155989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.8335643
• LogD (pH = 7.4): -2.3513196
• Log P: -0.36753315
• 摩尔折射率: 90.1811 cm^3
• 极化性: 33.592342 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.21
• LOG S: -1.7
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 2