2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-5-(thiophen-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine

• ChemBase编号: 654509
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: c12n(nc(c1)CN1Cc3c(n[nH]c3)CC1)CCCN(C2)Cc1sccc1
• Canonical SMILES: c1csc(c1)CN1CCCn2c(C1)cc(n2)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C19H24N6S/c1-3-18(26-8-1)14-23-5-2-6-25-17(13-23)9-16(22-25)12-24-7-4-19-15(11-24)10-20-21-19/h1,3,8-10H,2,4-7,11-14H2,(H,20,21)
• InChIKey: NFONMWLLPPDPFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-5-(thiophen-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• IUPAC传统名: 2-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-5-(thiophen-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• 别名: 2-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)-5-(2-thienylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 14.783991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5375513
• LogD (pH = 7.4): 1.3345826
• Log P: 1.9095308
• 摩尔折射率: 116.8328 cm^3
• 极化性: 39.783234 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.39
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4