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

• ChemBase编号: 349665
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c12c(nn(c1CCN(C2)Cc1occc1)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1ccco1)CC1CC1
• InChI: InChI=1S/C18H24N4O2/c1-2-19-18(23)17-15-12-21(11-14-4-3-9-24-14)8-7-16(15)22(20-17)10-13-5-6-13/h3-4,9,13H,2,5-8,10-12H2,1H3,(H,19,23)
• InChIKey: MUJLJIUSORCHLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-ethyl-5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-ethyl-5-(furan-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-ethyl-5-(2-furylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.11808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24940927
• LogD (pH = 7.4): 1.380099
• Log P: 1.4559625
• 摩尔折射率: 104.0988 cm^3
• 极化性: 34.771465 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.57
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5