1-(cyclopropylmethyl)-N-ethyl-5-[3-(5-methylfuran-2-yl)butyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 764226
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c12c(nn(c1CCN(C2)CCC(c1oc(cc1)C)C)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CCC(c1ccc(o1)C)C)CC2)CC1CC1
• InChI: InChI=1S/C22H32N4O2/c1-4-23-22(27)21-18-14-25(11-9-15(2)20-8-5-16(3)28-20)12-10-19(18)26(24-21)13-17-6-7-17/h5,8,15,17H,4,6-7,9-14H2,1-3H3,(H,23,27)
• InChIKey: PUZIAXIWHDHLGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-ethyl-5-[3-(5-methylfuran-2-yl)butyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-ethyl-5-[3-(5-methylfuran-2-yl)butyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-ethyl-5-[3-(5-methyl-2-furyl)butyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.118195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39761013
• LogD (pH = 7.4): 2.1084282
• Log P: 2.597819
• 摩尔折射率: 123.2301 cm^3
• 极化性: 41.975773 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.85
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7