N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 388481
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(nn2c(c1)CNCC2)C(=O)N(Cc1occc1)Cc1ncccc1
• Canonical SMILES: O=C(c1cc2n(n1)CCNC2)N(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C18H19N5O2/c24-18(17-10-15-11-19-7-8-23(15)21-17)22(13-16-5-3-9-25-16)12-14-4-1-2-6-20-14/h1-6,9-10,19H,7-8,11-13H2
• InChIKey: YKSIISOSIHQKOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-(2-furylmethyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9612397
• LogD (pH = 7.4): 0.54731447
• Log P: 0.764766
• 摩尔折射率: 103.5547 cm^3
• 极化性: 35.068455 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -1.84
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5