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

• ChemBase编号: 627361
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: c12c(nn(c1CCN(C(=O)C1Oc3c(OC1)cccc3)C2)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)C1COc2c(O1)cccc2)CC1CC1
• InChI: InChI=1S/C22H26N4O4/c1-2-23-21(27)20-15-12-25(10-9-16(15)26(24-20)11-14-7-8-14)22(28)19-13-29-17-5-3-4-6-18(17)30-19/h3-6,14,19H,2,7-13H2,1H3,(H,23,27)
• InChIKey: IOYKEDIJCBFAQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-N-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-N-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-N-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.6312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2978001
• LogD (pH = 7.4): 1.2977982
• Log P: 1.2978007
• 摩尔折射率: 121.5681 cm^3
• 极化性: 42.013725 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -4.82
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4